2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid

• ChemBase编号: 119129
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: C1(c2c(C(=O)O)cccc2)c2c(Oc3c1ccc(c3)N(CC)CC)cc(N(CC)CC)cc2
• Canonical SMILES: CCN(c1ccc2c(c1)Oc1c(C2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC
• InChI: InChI=1S/C28H32N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18,27H,5-8H2,1-4H3,(H,31,32)
• InChIKey: AGCPHOZQIZDSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid
• IUPAC传统名: 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid
• 别名: 2-(3,6-bis(diethylamino)-9H-xanthen-9-yl)benzoic acid

登记号

• PubChem SID: 162107326
• PubChem CID: 282350

理论计算性质

• Acid pKa: 3.6754916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.623158
• LogD (pH = 7.4): 3.1030796
• Log P: 4.926808
• 摩尔折射率: 135.7294 cm^3
• 极化性: 50.61777 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true